2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C20H20F4N2O4 — CID 155831230

IUPAC2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccc(F)c1)N1CC[C@@H](O)[C@@H]1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN2O2.C2HF3O2/c19-15-5-1-3-13(9-15)11-18(23)21-8-6-17(22)16(21)10-14-4-2-7-20-12-14;3-2(4,5)1(6)7/h1-5,7,9,12,16-17,22H,6,8,10-11H2;(H,6,7)/t16-,17+;/m0./s1
InChIKeyJZMNJHZAJSDMEO-MCJVGQIASA-N
MW428.38 g/mol
LogP2.60
Rot. Bonds4

About 2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155831230) has the molecular formula C20H20F4N2O4 and a molecular weight of 428.38 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155831230
Molecular FormulaC20H20F4N2O4
Molecular Weight428.38 g/mol
Exact Mass428.14
IUPAC Name2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccc(F)c1)N1CC[C@@H](O)[C@@H]1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN2O2.C2HF3O2/c19-15-5-1-3-13(9-15)11-18(23)21-8-6-17(22)16(21)10-14-4-2-7-20-12-14;3-2(4,5)1(6)7/h1-5,7,9,12,16-17,22H,6,8,10-11H2;(H,6,7)/t16-,17+;/m0./s1
InChIKeyJZMNJHZAJSDMEO-MCJVGQIASA-N
XLogP2.60
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
CID 97391881
1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155849684
(2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155832353
(2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155823902
(2S,3R)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155829406
[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155843375
1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 97470514
1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155848371
(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155832259
(2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155835201
(3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97392021
[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 97470521

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155831230) is 2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(Cc1cccc(F)c1)N1CC[C@@H](O)[C@@H]1Cc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JZMNJHZAJSDMEO-MCJVGQIASA-N. The full InChI is InChI=1S/C18H19FN2O2.C2HF3O2/c19-15-5-1-3-13(9-15)11-18(23)21-8-6-17(22)16(21)10-14-4-2-7-20-12-14;3-2(4,5)1(6)7/h1-5,7,9,12,16-17,22H,6,8,10-11H2;(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of 2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 428.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).